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All results from a given calculation for CN2 (3H-Diazirin-3-ylidene)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-146.023929
Energy at 298.15K-146.023579
HF Energy-145.691194
Nuclear repulsion energy47.478501
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 980 932 1.88      
2 A1 721 686 4.93      
3 B2 863 821 8.80      

Unscaled Zero Point Vibrational Energy (zpe) 1282.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1219.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/3-21G*
ABC
1.17922 1.12351 0.57535

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.936
N2 0.000 0.714 -0.401
N3 0.000 -0.714 -0.401

Atom - Atom Distances (Å)
  C1 N2 N3
C11.51541.5154
N21.51541.4289
N31.51541.4289

picture of 3H-Diazirin-3-ylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 61.872 C1 N3 N2 61.872
N2 C1 N3 56.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability